maraviroc

Ligand id: 806

Name: maraviroc

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 63.05
Molecular weight 513.33
XLogP 7.43
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

References
1. Christopoulos A, Changeux JP, Catterall WA, Fabbro D, Burris TP, Cidlowski JA, Olsen RW, Peters JA, Neubig RR, Pin JP et al.. (2014)
International union of basic and clinical pharmacology. XC. multisite pharmacology: recommendations for the nomenclature of receptor allosterism and allosteric ligands.
Pharmacol. Rev.66 (4): 918-47. [PMID:25026896]
2. Dorr P, Westby M, Dobbs S, Griffin P, Irvine B, Macartney M, Mori J, Rickett G, Smith-Burchnell C, Napier C et al.. (2005)
Maraviroc (UK-427,857), a potent, orally bioavailable, and selective small-molecule inhibitor of chemokine receptor CCR5 with broad-spectrum anti-human immunodeficiency virus type 1 activity.
Antimicrob. Agents Chemother.49 (11): 4721-32. [PMID:16251317]
3. Mencarelli A, Cipriani S, Francisci D, Santucci L, Baldelli F, Distrutti E, Fiorucci S. (2016)
Highly specific blockade of CCR5 inhibits leukocyte trafficking and reduces mucosal inflammation in murine colitis.
Sci Rep6: 30802. [PMID:27492684]
4. Napier C, Sale H, Mosley M, Rickett G, Dorr P, Mansfield R, Holbrook M. (2005)
Molecular cloning and radioligand binding characterization of the chemokine receptor CCR5 from rhesus macaque and human.
Biochem Pharmacol71: 163-172. [PMID:16298345]
5. Takeuchi T, Kameda H. (2012)
What is the future of CCR5 antagonists in rheumatoid arthritis?.
Arthritis Res. Ther.14 (2): 114. [PMID:22494450]